CID 3012282

11-cyclopropyl-4-methyl-8-[2-[(2-oxo-3,4-dihydro-1h-quinazolin-5-yl)oxy]ethyl]-5h-dipyrido[[?],[?]][1,4]diazepin-6-one

Structural Information

Molecular Formula
C25H24N6O3
SMILES
CC1=C2C(=NC=C1)N(C3=C(C=C(C=N3)CCOC4=CC=CC5=C4CNC(=O)N5)C(=O)N2)C6CC6
InChI
InChI=1S/C25H24N6O3/c1-14-7-9-26-23-21(14)30-24(32)17-11-15(12-27-22(17)31(23)16-5-6-16)8-10-34-20-4-2-3-19-18(20)13-28-25(33)29-19/h2-4,7,9,11-12,16H,5-6,8,10,13H2,1H3,(H,30,32)(H2,28,29,33)
InChIKey
PDNVUANLMBUFDT-UHFFFAOYSA-N
Compound name
2-cyclopropyl-7-methyl-13-[2-[(2-oxo-3,4-dihydro-1H-quinazolin-5-yl)oxy]ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.19098 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.19826 228.6
[M+Na]+ 479.18020 237.6
[M-H]- 455.18370 230.1
[M+NH4]+ 474.22480 225.8
[M+K]+ 495.15414 229.9
[M+H-H2O]+ 439.18824 215.3
[M+HCOO]- 501.18918 233.0
[M+CH3COO]- 515.20483 231.4
[M+Na-2H]- 477.16565 228.5
[M]+ 456.19043 224.3
[M]- 456.19153 224.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.